FMO DATABASE

FMODB ID: L7899

Calculation Name: 3EXZ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EXZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RSA1

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1217701.488805
FMO2-HF: Nuclear repulsion	1163174.769294
FMO2-HF: Total energy	-54526.719511
FMO2-MP2: Total energy	-54687.999646

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)

Summations of interaction energy for fragment #1(A:15:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.25	0.829	2.657	-2.826	-3.912	-0.017

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	16	LEU	0	-0.071	0.117	2.837	-0.481	0.384	0.206	-0.426	-0.645	0.000
4	A	17	PHE	0	0.075	-0.086	3.783	0.006	1.566	-0.020	-0.824	-0.715	0.003
5	A	17	PHE	0	-0.105	0.085	4.078	0.169	0.322	0.000	-0.032	-0.122	0.000
6	A	18	LEU	0	0.210	-0.089	6.722	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.181	0.074	11.110	0.054	0.054	0.000	0.000	0.000	0.000
8	A	19	GLU	0	0.023	-0.129	10.275	0.093	0.093	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.820	-0.790	10.491	-1.172	-1.172	0.000	0.000	0.000	0.000
10	A	20	ASP	0	0.011	-0.095	7.765	0.442	0.442	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.857	-0.772	6.224	-3.880	-3.880	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.115	-0.039	9.250	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.127	0.064	8.080	0.067	0.067	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.091	-0.132	10.868	0.107	0.107	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.053	0.133	14.150	0.019	0.019	0.000	0.000	0.000	0.000
16	A	23	VAL	0	0.068	-0.132	14.267	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.126	0.106	17.961	0.006	0.006	0.000	0.000	0.000	0.000
18	A	24	GLY	0	-0.052	-0.124	16.741	0.020	0.020	0.000	0.000	0.000	0.000
19	A	25	ASP	0	0.086	-0.044	12.215	0.108	0.108	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.912	-0.798	11.354	-1.094	-1.094	0.000	0.000	0.000	0.000
21	A	26	ARG	0	0.085	-0.095	13.098	0.011	0.011	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.820	1.057	14.581	0.352	0.352	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.008	-0.105	9.950	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.085	0.089	7.285	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	28	ASP	0	0.156	-0.086	10.766	0.028	0.028	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.924	-0.807	12.983	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.023	-0.071	11.059	0.052	0.052	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.044	0.056	12.828	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.138	-0.056	12.633	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.070	0.088	13.351	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	ARG	0	-0.007	-0.137	14.549	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.773	1.044	15.697	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.132	-0.068	18.212	0.047	0.047	0.000	0.000	0.000	0.000
34	A	32	HIS	0	-0.098	0.069	18.881	0.029	0.029	0.000	0.000	0.000	0.000
35	A	33	ARG	0	0.140	-0.092	20.419	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.702	1.019	24.402	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.012	-0.135	24.211	0.017	0.017	0.000	0.000	0.000	0.000
38	A	34	VAL	0	-0.050	0.124	24.488	0.000	0.000	0.000	0.000	0.000	0.000
39	A	35	GLU	0	0.120	-0.080	26.372	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.947	-0.814	28.098	0.112	0.112	0.000	0.000	0.000	0.000
41	A	36	ALA	0	0.157	-0.076	29.609	0.002	0.002	0.000	0.000	0.000	0.000
42	A	36	ALA	0	-0.050	0.110	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	37	ALA	0	0.096	-0.108	32.782	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	37	ALA	0	-0.073	0.100	32.271	0.001	0.001	0.000	0.000	0.000	0.000
45	A	38	ALA	0	0.119	-0.080	28.150	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	38	ALA	0	-0.102	0.086	27.301	0.003	0.003	0.000	0.000	0.000	0.000
47	A	39	ILE	0	0.080	-0.090	29.212	0.005	0.005	0.000	0.000	0.000	0.000
48	A	39	ILE	0	-0.110	0.092	29.454	0.000	0.000	0.000	0.000	0.000	0.000
49	A	40	LYS	0	0.065	-0.091	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	40	LYS	1	0.751	0.985	34.521	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	41	ALA	0	0.098	-0.063	31.022	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	41	ALA	0	-0.105	0.078	30.175	0.003	0.003	0.000	0.000	0.000	0.000
53	A	42	PHE	0	0.126	-0.058	28.221	0.000	0.000	0.000	0.000	0.000	0.000
54	A	42	PHE	0	-0.095	0.072	24.959	0.001	0.001	0.000	0.000	0.000	0.000
55	A	43	ALA	0	0.048	-0.108	29.388	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	43	ALA	0	-0.067	0.107	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	44	GLY	0	-0.053	-0.137	32.274	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	45	GLU	0	0.078	-0.012	31.300	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	45	GLU	-1	-1.034	-0.861	29.304	0.120	0.120	0.000	0.000	0.000	0.000
60	A	46	PHE	0	-0.023	-0.129	29.609	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	46	PHE	0	-0.125	0.073	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	47	ASP	0	0.081	-0.085	31.139	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	47	ASP	-1	-0.843	-0.747	31.160	0.035	0.035	0.000	0.000	0.000	0.000
64	A	48	PRO	0	0.018	-0.101	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	49	GLN	0	0.064	-0.028	36.298	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	49	GLN	0	-0.096	0.090	35.129	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	50	PRO	0	0.056	-0.097	37.736	0.003	0.003	0.000	0.000	0.000	0.000
68	A	51	PHE	0	0.049	0.004	38.470	0.004	0.004	0.000	0.000	0.000	0.000
69	A	51	PHE	0	-0.083	0.102	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	52	HIS	0	0.066	-0.102	34.426	0.000	0.000	0.000	0.000	0.000	0.000
71	A	52	HIS	0	-0.113	0.061	33.367	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	53	LEU	0	0.112	-0.138	34.887	0.008	0.008	0.000	0.000	0.000	0.000
73	A	53	LEU	0	-0.087	0.130	35.784	0.000	0.000	0.000	0.000	0.000	0.000
74	A	54	ASP	0	0.032	-0.120	37.547	0.006	0.006	0.000	0.000	0.000	0.000
75	A	54	ASP	-1	-0.903	-0.808	41.770	0.042	0.042	0.000	0.000	0.000	0.000
76	A	55	GLU	0	0.081	-0.078	39.778	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	55	GLU	-1	-0.895	-0.811	39.228	0.059	0.059	0.000	0.000	0.000	0.000
78	A	56	GLU	0	0.068	-0.113	40.612	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	56	GLU	-1	-0.890	-0.783	45.348	0.031	0.031	0.000	0.000	0.000	0.000
80	A	57	ALA	0	0.122	-0.122	43.578	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	57	ALA	0	-0.084	0.110	42.555	0.000	0.000	0.000	0.000	0.000	0.000
82	A	58	ALA	0	0.073	-0.126	39.530	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	58	ALA	0	-0.083	0.132	38.775	0.001	0.001	0.000	0.000	0.000	0.000
84	A	59	ARG	0	0.012	-0.096	40.837	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	59	ARG	1	0.828	1.028	42.407	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	60	HIS	0	0.009	-0.071	43.004	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	60	HIS	0	-0.154	0.050	46.120	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	61	SER	0	0.031	-0.072	41.487	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	61	SER	0	-0.039	0.024	40.368	0.000	0.000	0.000	0.000	0.000	0.000
90	A	62	LEU	0	0.081	-0.101	40.416	0.001	0.001	0.000	0.000	0.000	0.000
91	A	62	LEU	0	-0.049	0.103	39.666	0.000	0.000	0.000	0.000	0.000	0.000
92	A	63	PHE	0	0.048	-0.094	37.253	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	63	PHE	0	-0.052	0.099	33.631	0.001	0.001	0.000	0.000	0.000	0.000
94	A	64	GLY	0	-0.014	-0.067	38.084	0.001	0.001	0.000	0.000	0.000	0.000
95	A	65	GLY	0	-0.021	-0.026	38.714	0.001	0.001	0.000	0.000	0.000	0.000
96	A	66	LEU	0	0.144	0.013	36.170	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	66	LEU	0	-0.139	0.086	34.428	0.001	0.001	0.000	0.000	0.000	0.000
98	A	67	ALA	0	0.068	-0.099	32.817	0.001	0.001	0.000	0.000	0.000	0.000
99	A	67	ALA	0	-0.060	0.106	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	68	ALA	0	0.124	-0.092	29.008	0.001	0.001	0.000	0.000	0.000	0.000
101	A	68	ALA	0	-0.084	0.100	28.432	0.002	0.002	0.000	0.000	0.000	0.000
102	A	69	SER	0	0.014	-0.101	30.087	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	69	SER	0	-0.084	0.025	29.402	0.002	0.002	0.000	0.000	0.000	0.000
104	A	70	GLY	0	0.047	-0.075	27.764	0.006	0.006	0.000	0.000	0.000	0.000
105	A	71	TRP	0	0.074	-0.019	25.647	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	71	TRP	0	-0.044	0.122	25.390	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	72	HIS	0	0.120	-0.074	24.564	0.009	0.009	0.000	0.000	0.000	0.000
108	A	72	HIS	0	-0.053	0.083	24.978	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	73	THR	0	-0.020	-0.100	23.497	0.022	0.022	0.000	0.000	0.000	0.000
110	A	73	THR	0	-0.024	0.095	23.208	0.000	0.000	0.000	0.000	0.000	0.000
111	A	74	ALA	0	0.125	-0.076	21.479	0.007	0.007	0.000	0.000	0.000	0.000
112	A	74	ALA	0	-0.072	0.113	22.024	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	75	ALA	0	0.073	-0.109	19.774	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	75	ALA	0	-0.071	0.111	21.493	0.002	0.002	0.000	0.000	0.000	0.000
115	A	76	ILE	0	0.036	-0.126	18.831	0.035	0.035	0.000	0.000	0.000	0.000
116	A	76	ILE	0	-0.076	0.103	19.776	0.002	0.002	0.000	0.000	0.000	0.000
117	A	77	THR	0	0.016	-0.091	17.702	0.043	0.043	0.000	0.000	0.000	0.000
118	A	77	THR	0	-0.049	0.074	17.153	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	78	MET	0	0.151	-0.079	15.335	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	78	MET	0	-0.114	0.116	13.165	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	79	ARG	0	0.098	-0.075	13.903	0.038	0.038	0.000	0.000	0.000	0.000
122	A	79	ARG	1	0.855	1.054	15.815	-0.357	-0.357	0.000	0.000	0.000	0.000
123	A	80	LEU	0	0.032	-0.108	13.459	0.131	0.131	0.000	0.000	0.000	0.000
124	A	80	LEU	0	-0.047	0.122	14.585	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	81	LEU	0	0.061	-0.085	11.552	0.085	0.085	0.000	0.000	0.000	0.000
126	A	81	LEU	0	-0.068	0.095	12.008	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	82	VAL	0	0.096	-0.084	9.571	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	82	VAL	0	-0.114	0.083	9.881	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	83	THR	0	-0.006	-0.127	8.609	0.279	0.279	0.000	0.000	0.000	0.000
130	A	83	THR	0	-0.105	0.030	11.783	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	84	SER	0	-0.022	-0.084	8.373	0.349	0.349	0.000	0.000	0.000	0.000
132	A	84	SER	0	-0.016	0.079	10.312	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	85	GLY	0	0.031	-0.087	8.313	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	86	LEU	0	0.037	-0.021	8.111	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	86	LEU	0	-0.105	0.098	8.763	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	87	PRO	0	0.039	-0.090	3.255	-0.249	0.096	0.026	-0.098	-0.273	-0.001
137	A	88	LEU	0	0.073	-0.008	2.899	-4.801	-2.989	0.467	-1.352	-0.928	-0.013
138	A	88	LEU	0	-0.108	0.111	5.947	0.084	0.084	0.000	0.000	0.000	0.000
139	A	89	ALA	0	0.183	-0.093	2.622	1.309	1.599	0.542	-0.139	-0.694	-0.002
140	A	89	ALA	0	-0.083	0.102	2.632	0.592	-0.038	1.298	-0.298	-0.370	-0.004
141	A	90	GLN	0	-0.043	-0.114	3.158	1.121	0.805	0.138	0.343	-0.165	0.000
142	A	90	GLN	0	-0.099	0.074	6.825	-0.208	-0.208	0.000	0.000	0.000	0.000
143	A	91	GLY	0	0.027	-0.091	6.057	0.072	0.072	0.000	0.000	0.000	0.000
144	A	92	ILE	0	0.069	-0.022	8.031	-0.274	-0.274	0.000	0.000	0.000	0.000
145	A	92	ILE	0	-0.082	0.121	8.895	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	93	ILE	0	0.095	-0.113	10.533	0.095	0.095	0.000	0.000	0.000	0.000
147	A	93	ILE	0	-0.095	0.118	11.957	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	94	GLY	0	0.028	-0.101	13.717	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	95	ALA	0	0.122	0.020	16.568	0.033	0.033	0.000	0.000	0.000	0.000
150	A	95	ALA	0	-0.113	0.080	19.051	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	96	GLY	0	-0.035	-0.129	19.639	0.025	0.025	0.000	0.000	0.000	0.000
152	A	97	THR	0	-0.015	0.013	20.177	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	97	THR	0	-0.023	0.047	20.025	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	98	GLU	0	0.115	-0.069	21.888	0.019	0.019	0.000	0.000	0.000	0.000
155	A	98	GLU	-1	-0.929	-0.817	24.186	-0.119	-0.119	0.000	0.000	0.000	0.000
156	A	99	LEU	0	0.090	-0.093	23.532	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	99	LEU	0	-0.143	0.097	22.487	0.001	0.001	0.000	0.000	0.000	0.000
158	A	100	SER	0	0.032	-0.080	25.119	0.006	0.006	0.000	0.000	0.000	0.000
159	A	100	SER	0	-0.037	0.077	26.637	0.000	0.000	0.000	0.000	0.000	0.000
160	A	101	TRP	0	0.023	-0.127	26.034	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	101	TRP	0	-0.110	0.100	25.211	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	102	PRO	0	-0.021	-0.119	27.091	0.003	0.003	0.000	0.000	0.000	0.000
163	A	103	ASN	0	0.059	0.015	28.982	0.001	0.001	0.000	0.000	0.000	0.000
164	A	103	ASN	0	-0.097	0.067	28.827	0.002	0.002	0.000	0.000	0.000	0.000
165	A	104	PRO	0	0.011	-0.102	29.202	0.003	0.003	0.000	0.000	0.000	0.000
166	A	105	THR	0	0.109	0.058	27.758	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	105	THR	0	-0.060	0.036	26.167	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	106	ARG	0	0.035	-0.143	28.847	0.003	0.003	0.000	0.000	0.000	0.000
169	A	106	ARG	1	0.786	1.047	31.159	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	107	PRO	0	-0.042	-0.108	29.473	0.007	0.007	0.000	0.000	0.000	0.000
171	A	108	GLY	0	-0.012	-0.019	29.801	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	109	ASP	0	0.065	-0.040	27.327	0.003	0.003	0.000	0.000	0.000	0.000
173	A	109	ASP	-1	-0.888	-0.806	26.398	0.046	0.046	0.000	0.000	0.000	0.000
174	A	110	GLU	0	0.025	-0.129	23.887	0.014	0.014	0.000	0.000	0.000	0.000
175	A	110	GLU	-1	-0.936	-0.821	23.164	0.142	0.142	0.000	0.000	0.000	0.000
176	A	111	LEU	0	0.082	-0.088	21.558	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	111	LEU	0	-0.062	0.083	21.095	0.000	0.000	0.000	0.000	0.000	0.000
178	A	112	HIS	0	0.015	-0.102	17.544	0.044	0.044	0.000	0.000	0.000	0.000
179	A	112	HIS	0	-0.113	0.056	16.909	0.027	0.027	0.000	0.000	0.000	0.000
180	A	113	VAL	0	0.063	-0.117	15.821	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	113	VAL	0	-0.118	0.081	14.737	0.002	0.002	0.000	0.000	0.000	0.000
182	A	114	GLU	0	0.163	-0.082	14.742	0.006	0.006	0.000	0.000	0.000	0.000
183	A	114	GLU	-1	-0.931	-0.781	16.484	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	115	THR	0	-0.005	-0.112	13.321	0.017	0.017	0.000	0.000	0.000	0.000
185	A	115	THR	0	-0.052	0.080	12.338	0.006	0.006	0.000	0.000	0.000	0.000
186	A	116	THR	0	0.061	-0.055	13.743	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	116	THR	0	-0.024	0.068	16.643	0.009	0.009	0.000	0.000	0.000	0.000
188	A	117	VAL	0	0.077	-0.103	14.196	0.067	0.067	0.000	0.000	0.000	0.000
189	A	117	VAL	0	-0.101	0.117	12.123	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	118	LEU	0	0.084	-0.124	15.138	0.004	0.004	0.000	0.000	0.000	0.000
191	A	118	LEU	0	-0.082	0.118	18.847	0.007	0.007	0.000	0.000	0.000	0.000
192	A	119	ALA	0	0.110	-0.106	17.827	0.021	0.021	0.000	0.000	0.000	0.000
193	A	119	ALA	0	-0.087	0.094	20.163	0.010	0.010	0.000	0.000	0.000	0.000
194	A	120	ILE	0	0.073	-0.103	16.588	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	120	ILE	0	-0.053	0.149	14.284	0.008	0.008	0.000	0.000	0.000	0.000
196	A	121	THR	0	-0.020	-0.131	17.421	0.021	0.021	0.000	0.000	0.000	0.000
197	A	121	THR	0	-0.047	0.091	20.217	0.012	0.012	0.000	0.000	0.000	0.000
198	A	122	PRO	0	0.056	-0.066	18.278	0.015	0.015	0.000	0.000	0.000	0.000
199	A	123	SER	0	0.145	0.059	19.123	0.040	0.040	0.000	0.000	0.000	0.000
200	A	123	SER	0	-0.051	0.085	19.916	0.012	0.012	0.000	0.000	0.000	0.000
201	A	124	LYS	0	-0.116	-0.156	21.062	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	124	LYS	1	0.859	1.046	22.737	0.302	0.302	0.000	0.000	0.000	0.000
203	A	125	SER	0	0.127	-0.049	24.381	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	125	SER	0	-0.021	0.083	24.630	0.004	0.004	0.000	0.000	0.000	0.000
205	A	126	ARG	0	-0.010	-0.130	21.002	0.016	0.016	0.000	0.000	0.000	0.000
206	A	126	ARG	1	0.750	1.012	19.414	0.236	0.236	0.000	0.000	0.000	0.000
207	A	127	PRO	0	0.093	-0.095	19.428	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	128	ASP	0	0.095	0.035	16.569	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	128	ASP	-1	-0.820	-0.783	15.989	-0.307	-0.307	0.000	0.000	0.000	0.000
210	A	129	ARG	0	0.065	-0.069	14.465	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	129	ARG	1	0.791	1.020	14.814	0.310	0.310	0.000	0.000	0.000	0.000
212	A	130	ALA	0	0.085	-0.113	14.610	0.079	0.079	0.000	0.000	0.000	0.000
213	A	130	ALA	0	-0.021	0.107	14.807	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	131	ILE	0	0.068	-0.064	15.034	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	131	ILE	0	-0.116	0.078	17.941	0.011	0.011	0.000	0.000	0.000	0.000
216	A	132	VAL	0	0.039	-0.134	13.780	0.046	0.046	0.000	0.000	0.000	0.000
217	A	132	VAL	0	-0.039	0.132	12.335	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	133	THR	0	0.074	-0.062	15.271	0.023	0.023	0.000	0.000	0.000	0.000
219	A	133	THR	0	-0.099	0.049	18.959	0.027	0.027	0.000	0.000	0.000	0.000
220	A	134	CYS	0	0.097	-0.107	14.557	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	134	CYS	0	-0.105	0.102	13.323	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	135	GLN	0	0.149	-0.054	15.842	0.043	0.043	0.000	0.000	0.000	0.000
223	A	135	GLN	0	-0.126	0.060	18.885	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	136	SER	0	-0.011	-0.105	16.653	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	136	SER	0	-0.034	0.048	14.751	0.002	0.002	0.000	0.000	0.000	0.000
226	A	137	ASP	0	0.154	-0.063	17.296	0.022	0.022	0.000	0.000	0.000	0.000
227	A	137	ASP	-1	-0.875	-0.742	19.924	-0.128	-0.128	0.000	0.000	0.000	0.000
228	A	138	THR	0	-0.012	-0.081	18.960	0.000	0.000	0.000	0.000	0.000	0.000
229	A	138	THR	0	-0.045	0.041	19.856	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	139	LEU	0	0.097	-0.110	20.477	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	139	LEU	0	-0.012	0.138	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	140	ASN	0	0.139	-0.012	22.190	0.019	0.019	0.000	0.000	0.000	0.000
233	A	140	ASN	0	-0.091	0.039	26.062	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	141	GLN	0	0.105	-0.077	24.718	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	141	GLN	0	-0.077	0.094	25.803	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	142	ARG	0	0.013	-0.141	26.004	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	142	ARG	1	0.720	0.976	29.481	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	143	GLY	0	-0.019	-0.104	25.094	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	144	GLU	0	0.059	-0.014	26.172	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	144	GLU	-1	-0.835	-0.751	28.251	0.006	0.006	0.000	0.000	0.000	0.000
241	A	145	VAL	0	0.049	-0.107	24.572	0.010	0.010	0.000	0.000	0.000	0.000
242	A	145	VAL	0	-0.061	0.118	23.581	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	146	VAL	0	0.068	-0.112	24.634	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	146	VAL	0	-0.050	0.136	23.999	0.002	0.002	0.000	0.000	0.000	0.000
245	A	147	GLN	0	0.143	-0.121	23.364	0.006	0.006	0.000	0.000	0.000	0.000
246	A	147	GLN	0	-0.083	0.099	20.653	0.013	0.013	0.000	0.000	0.000	0.000
247	A	148	ARG	0	0.078	-0.064	21.891	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	148	ARG	1	0.719	0.971	22.293	0.134	0.134	0.000	0.000	0.000	0.000
249	A	149	SER	0	0.078	-0.065	20.111	0.010	0.010	0.000	0.000	0.000	0.000
250	A	149	SER	0	-0.077	0.065	18.877	0.011	0.011	0.000	0.000	0.000	0.000
251	A	150	THR	0	-0.012	-0.075	19.234	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	150	THR	0	-0.084	0.041	20.867	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	151	ALA	0	0.164	-0.080	17.539	0.020	0.020	0.000	0.000	0.000	0.000
254	A	151	ALA	0	-0.094	0.105	16.644	0.003	0.003	0.000	0.000	0.000	0.000
255	A	152	LYS	0	0.087	-0.067	17.522	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	152	LYS	1	0.823	1.025	18.995	0.260	0.260	0.000	0.000	0.000	0.000
257	A	153	VAL	0	0.050	-0.128	13.301	0.078	0.078	0.000	0.000	0.000	0.000
258	A	153	VAL	0	-0.046	0.123	11.281	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	154	VAL	0	0.068	-0.104	14.060	-0.063	-0.063	0.000	0.000	0.000	0.000
260	A	154	VAL	0	-0.111	0.088	14.367	0.009	0.009	0.000	0.000	0.000	0.000
261	A	155	VAL	0	0.071	-0.122	10.673	0.067	0.067	0.000	0.000	0.000	0.000
262	A	155	VAL	0	-0.053	0.138	8.733	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	156	PHE	0	0.106	-0.105	10.542	0.034	0.034	0.000	0.000	0.000	0.000
264	A	156	PHE	0	-0.068	0.092	10.985	0.057	0.057	0.000	0.000	0.000	0.000
265	A	157	ARG	0	0.137	-0.050	9.795	-0.275	-0.275	0.000	0.000	0.000	0.000
266	A	157	ARG	1	0.753	0.991	12.299	0.731	0.731	0.000	0.000	0.000	0.000
267	A	158	ARG	0	0.022	-0.133	8.794	0.138	0.138	0.000	0.000	0.000	0.000
268	A	158	ARG	1	0.751	0.988	6.018	2.566	2.566	0.000	0.000	0.000	0.000
269	A	159	PRO	0	-0.059	-0.129	9.326	0.119	0.119	0.000	0.000	0.000	0.000
270	A	160	LEU	0	-0.040	-0.008	11.932	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	160	LEU	0	0.047	0.031	15.143	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)